5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-pyrimidin-4-ylbenzamide

C23H29FN6O3 — CID 134469947

IUPAC5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-pyrimidin-4-ylbenzamide
SMILESCC(C)C[C@H](C)Oc1cc(-n2nc(C(C)C)n(C)c2=O)c(F)cc1C(=O)Nc1ccncn1
InChIInChI=1S/C23H29FN6O3/c1-13(2)9-15(5)33-19-11-18(30-23(32)29(6)21(28-30)14(3)4)17(24)10-16(19)22(31)27-20-7-8-25-12-26-20/h7-8,10-15H,9H2,1-6H3,(H,25,26,27,31)/t15-/m0/s1
InChIKeyNFBJOIKJKKEXLE-HNNXBMFYSA-N
MW456.52 g/mol
LogP3.69
Rot. Bonds8

About 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-pyrimidin-4-ylbenzamide

5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-pyrimidin-4-ylbenzamide (PubChem CID 134469947) has the molecular formula C23H29FN6O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-pyrimidin-4-ylbenzamide.

Molecular Properties

Compound Name5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-pyrimidin-4-ylbenzamide
PubChem CID134469947
Molecular FormulaC23H29FN6O3
Molecular Weight456.52 g/mol
Exact Mass456.23
IUPAC Name5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-pyrimidin-4-ylbenzamide
SMILESCC(C)C[C@H](C)Oc1cc(-n2nc(C(C)C)n(C)c2=O)c(F)cc1C(=O)Nc1ccncn1
InChIInChI=1S/C23H29FN6O3/c1-13(2)9-15(5)33-19-11-18(30-23(32)29(6)21(28-30)14(3)4)17(24)10-16(19)22(31)27-20-7-8-25-12-26-20/h7-8,10-15H,9H2,1-6H3,(H,25,26,27,31)/t15-/m0/s1
InChIKeyNFBJOIKJKKEXLE-HNNXBMFYSA-N
XLogP3.69
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-pyrimidin-4-ylbenzamide with MolForge

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Related Compounds

5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-(1H-pyrazol-5-yl)benzamide
CID 134470075
5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-[(2R)-1-oxopropan-2-yl]benzamide
CID 142335818
5-fluoro-N-(2-hydroxypropyl)-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxybenzamide
CID 134469972
5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-pentan-2-yl]oxybenzoic acid
CID 134470009
N-(2,6-difluorophenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzamide
CID 175381377
N-(2,6-difluorophenyl)-5-fluoro-4-[3-(1-hydroxyethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134470391
5-fluoro-4-[3-[(1S)-1-hydroxyethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-N-(2-methoxy-4-methyl-3-pyridinyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134469882
4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-hydroxyphenyl)-2-pentan-2-yloxybenzamide
CID 134470144
4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-N-(2-ethylphenyl)-5-fluoro-2-[(2S)-pentan-2-yl]oxybenzamide
CID 134470329
4-[3-[1-(1-ethoxyethoxy)ethyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-N-pentan-3-yl-2-[(2S)-pentan-2-yl]oxybenzamide
CID 134469869
4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-methoxyphenyl)-2-pentan-2-yloxybenzamide
CID 134470052
4-(3-cyclopropyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-N-(2-fluorophenyl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134470225

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-pyrimidin-4-ylbenzamide?
The IUPAC name of 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-pyrimidin-4-ylbenzamide (CID 134469947) is 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-pyrimidin-4-ylbenzamide.
What is the SMILES notation for 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-pyrimidin-4-ylbenzamide?
The canonical SMILES for 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-pyrimidin-4-ylbenzamide is CC(C)C[C@H](C)Oc1cc(-n2nc(C(C)C)n(C)c2=O)c(F)cc1C(=O)Nc1ccncn1.
What is the InChIKey of 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-pyrimidin-4-ylbenzamide?
The InChIKey is NFBJOIKJKKEXLE-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H29FN6O3/c1-13(2)9-15(5)33-19-11-18(30-23(32)29(6)21(28-30)14(3)4)17(24)10-16(19)22(31)27-20-7-8-25-12-26-20/h7-8,10-15H,9H2,1-6H3,(H,25,26,27,31)/t15-/m0/s1.
What are the key properties of 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-pyrimidin-4-ylbenzamide?
5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-pyrimidin-4-ylbenzamide has a molecular weight of 456.52 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(4-methyl-5-oxo-3-propan-2-yl-1,2,4-triazol-1-yl)-2-[(2S)-4-methylpentan-2-yl]oxy-N-pyrimidin-4-ylbenzamide is sourced from PubChem (CID 134469947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).